#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2001989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001989
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 350
_journal_page_last 351
loop_
_publ_author_name
'Bryant,Jnr.G.L.'
'Yakymyshyn, C.P.'
'Stewart, K.R.'
_chemical_formula_moiety 'C16 H19 N2,C7 H7 O3 S1,H2 O1'
_chemical_formula_sum 'C23 H28 N2 O4 S1'
_chemical_formula_weight 428.5
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall ?
_cell_length_a 8.006(2)
_cell_length_b 9.548(2)
_cell_length_c 14.647(12)
_cell_angle_alpha 80.34(2)
_cell_angle_beta 80.30(2)
_cell_angle_gamma 77.98(2)
_cell_volume 1069.2
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.330
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 456
_exptl_absorpt_coefficient_mu 0.0175
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.1823(3) .3238(3) .8589(2) .0210(10)
C(2) -.3553(4) .3354(4) .9207(2) .0310(10)
C(3) -.1732(4) .3398(3) .7621(2) .0230(10)
C(4) -.0154(3) .3282(3) .7052(2) .0210(10)
C(5) .1370(3) .2989(3) .7452(2) .0170(10)
C(6) .1291(3) .2849(3) .8410(2) .0190(10)
C(7) -.0301(4) .2972(3) .8972(2) .0220(10)
S(1) .33810(10)
  .27840(10)
   .67160(10)
.0190(10)
O(1) .3281(3) .1797(2) .6082(2) .0290(10)
O(2) .3519(3) .4236(2) .6222(2) .0270(10)
O(3) .4683(2) .2231(2) .7332(2) .0270(10)
O(4) .6834(3) .5026(2) .5680(2) .0280(10)
C(8) .3694(3) -.2213(3) .7744(2) .0200(10)
C(9) .2745(3) -.0953(3) .8098(2) .0200(10)
C(10) .1050(3) -.0862(3) .8504(2) .0210(10)
C(11) .0198(3) -.2038(3) .8579(2) .0180(10)
N(1) -.1507(3) -.1938(3) .8949(2) .0230(10)
C(12) -.2284(4) -.3217(3) .9141(2) .0260(10)
C(13) -.2505(4) -.0597(3) .9237(2) .0290(10)
C(14) .1156(3) -.3325(3) .8260(2) .0210(10)
C(15) .2854(3) -.3389(3) .7850(2) .0220(10)
C(16) .5436(3) -.2311(3) .7249(2) .0210(10)
C(17) .6343(3) -.1236(3) .7047(2) .0200(10)
C(18) .8102(3) -.1371(3) .6571(2) .0190(10)
C(19) .9015(4) -.0258(3) .6539(2) .0210(10)
C(20) 1.0701(4) -.0370(3) .6129(2) .0210(10)
N(2) 1.1498(3) -.1545(3) .5728(2) .0210(10)
C(21) 1.3318(3) -.1665(4) .5284(2) .0300(10)
C(22) 1.0650(4) -.2636(3) .5723(2) .0250(10)
C(23) .8978(4) -.2578(3) .6130(2) .0230(10)
H(4B) .5875 .4747 .5856 .080
H(4C) .6762 .5372 .5112 .080
H(2A) -.3378 .3217 .9850 .080
H(2B) -.4235 .4293 .9056 .080
H(2C) -.4141 .2626 .9106 .080
H(3A) -.2774 .3605 .7341 .080
H(4A) -.0103 .3393 .6384 .080
H(6A) .2335 .2658 .8687 .080
H(7A) -.0344 .2873 .9639 .080
H(9A) .3302 -.0144 .8065 .080
H(10A) .0443 .0015 .8735 .080
H(12A) -.3475 -.2964 .9396 .080
H(12B) -.1689 -.3921 .9582 .080
H(12C) -.2202 -.3614 .8571 .080
H(13B) -.3665 -.0720 .9478 .080
H(13C) -.2517 .0151 .8709 .080
H(13A) -.1991 -.033 .9714 .080
H(14A) .0630 -.4161 .8331 .080
H(15A) .3477 -.4268 .7627 .080
H(16A) .5988 -.3223 .7048 .080
H(17A) .5785 -.0313 .7228 .080
H(19A) .8454 .0601 .6805 .080
H(20A) 1.1312 .0396 .6127 .080
H(21A) 1.3745 -.0821 .5343 .080
H(21B) 1.3997 -.2508 .5589 .080
H(21C) 1.3393 -.1750 .4634 .080
H(22A) 1.1237 -.3459 .5424 .080
H(23A) .8397 -.3357 .6116 .080